REMARK Name = BDB027304 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.885 -0.008 -1.124 0.00 0.00 +0.074 A ATOM 2 N LIG 1 1.374 -0.808 -2.090 0.00 0.00 -0.253 NA ATOM 3 C LIG 1 0.027 -0.924 -2.159 0.00 0.00 +0.134 A ATOM 4 C LIG 1 -0.888 -0.277 -1.321 0.00 0.00 +0.053 A ATOM 5 C LIG 1 -0.348 0.538 -0.315 0.00 0.00 -0.003 A ATOM 6 C LIG 1 1.052 0.682 -0.242 0.00 0.00 +0.035 A ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 8.605 0.479 -0.485 0.00 0.00 +0.173 C ATOM 8 N LIG 1 7.492 0.362 -1.397 0.00 0.00 -0.267 N ATOM 9 C LIG 1 6.159 0.290 -1.074 0.00 0.00 +0.071 A ATOM 10 C LIG 1 5.495 0.167 -2.291 0.00 0.00 +0.021 A ATOM 11 C LIG 1 4.090 0.066 -2.305 0.00 0.00 +0.024 A ATOM 12 C LIG 1 3.356 0.096 -1.097 0.00 0.00 +0.036 A ATOM 13 C LIG 1 4.078 0.212 0.101 0.00 0.00 +0.135 A ATOM 14 F LIG 1 3.433 0.219 1.279 0.00 0.00 -0.205 F ATOM 15 C LIG 1 6.521 0.172 -3.260 0.00 0.00 +0.143 A ATOM 16 C LIG 1 5.474 0.311 0.146 0.00 0.00 +0.067 A ATOM 17 N LIG 1 7.737 0.287 -2.722 0.00 0.00 -0.179 NA ENDBRANCH 1 12 BRANCH 4 18 ATOM 18 N LIG 1 -2.285 -0.407 -1.458 0.00 0.00 -0.327 N ATOM 19 C LIG 1 -2.777 -1.688 -0.889 0.00 0.00 +0.129 C ATOM 20 C LIG 1 -4.325 -1.864 -1.114 0.00 0.00 +0.064 C ATOM 21 C LIG 1 -4.967 -0.530 -1.550 0.00 0.00 +0.028 C ATOM 22 C LIG 1 -4.287 0.104 -2.768 0.00 0.00 +0.021 C ATOM 23 C LIG 1 -2.775 -0.129 -2.814 0.00 0.00 +0.105 C BRANCH 20 24 ATOM 24 N LIG 1 -4.530 -2.883 -2.201 0.00 0.00 -0.321 NA ATOM 25 H LIG 1 -4.000 -2.616 -3.031 0.00 0.00 +0.119 HD ATOM 26 H LIG 1 -5.510 -2.877 -2.491 0.00 0.00 +0.119 HD ENDBRANCH 20 24 BRANCH 20 27 ATOM 27 C LIG 1 -5.028 -2.464 0.142 0.00 0.00 +0.202 C BRANCH 27 28 ATOM 28 C LIG 1 -5.113 -1.554 1.374 0.00 0.00 +0.371 C ATOM 29 F LIG 1 -6.102 -0.638 1.198 0.00 0.00 -0.206 F ATOM 30 F LIG 1 -3.973 -0.850 1.565 0.00 0.00 -0.206 F ENDBRANCH 27 28 BRANCH 27 31 ATOM 31 O LIG 1 -4.413 -3.727 0.463 0.00 0.00 -0.384 OA ATOM 32 H LIG 1 -4.312 -4.176 -0.403 0.00 0.00 +0.210 HD ENDBRANCH 27 31 ENDBRANCH 20 27 ENDBRANCH 4 18 BRANCH 5 33 ATOM 33 C LIG 1 -1.234 1.320 0.629 0.00 0.00 +0.161 C BRANCH 33 34 ATOM 34 N LIG 1 -0.855 1.143 2.021 0.00 0.00 -0.310 N ATOM 35 C LIG 1 -0.199 2.053 2.803 0.00 0.00 +0.166 A ATOM 36 C LIG 1 -0.103 1.448 4.046 0.00 0.00 +0.147 A ATOM 37 C LIG 1 0.547 2.179 5.054 0.00 0.00 +0.147 A ATOM 38 N LIG 1 1.016 3.414 4.758 0.00 0.00 -0.219 NA ATOM 39 C LIG 1 0.858 3.873 3.497 0.00 0.00 +0.225 A ATOM 40 N LIG 1 -0.703 0.205 4.037 0.00 0.00 -0.231 NA ATOM 41 N LIG 1 0.261 3.266 2.451 0.00 0.00 -0.216 NA ATOM 42 C LIG 1 -1.140 0.054 2.804 0.00 0.00 +0.202 A BRANCH 37 43 ATOM 43 N LIG 1 0.717 1.706 6.349 0.00 0.00 -0.341 N ATOM 44 H LIG 1 0.077 0.957 6.589 0.00 0.00 +0.144 HD ATOM 45 H LIG 1 0.843 2.456 7.014 0.00 0.00 +0.144 HD ENDBRANCH 37 43 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 9